Indole.mol
  Mrv0541 02231218432D          

  9 10  0  0  0  0            999 V2000
   -0.8643   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000181

> <DATABASE_NAME>
M2MDB

> <SMILES>
N1C=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

> <INCHI_KEY>
SIKJAQJRHWYJAI-UHFFFAOYSA-N

> <FORMULA>
C8H7N

> <MOLECULAR_WEIGHT>
117.1479

> <EXACT_MASS>
117.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.815731000922597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.0720078089999996

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.437037050201045

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
37.1445

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole

> <JCHEM_VEBER_RULE>
1

$$$$
